ChemSpider 2D Image | N,N-Diisopropyl-4-nitrobenzamide | C13H18N2O3

N,N-Diisopropyl-4-nitrobenzamide

  • Molecular FormulaC13H18N2O3
  • Average mass250.294 Da
  • Monoisotopic mass250.131744 Da
  • ChemSpider ID308776

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-nitro-N,N-bis(propan-2-yl)benzamide
79606-48-7 [RN]
Benzamide, N,N-bis(1-methylethyl)-4-nitro- [ACD/Index Name]
N,N-Bis(1-methylethyl)-4-nitrobenzamide
N,N-Diisopropyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
N,N-Diisopropyl-4-nitrobenzamide [ACD/IUPAC Name]
N,N-Diisopropyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
4-nitro-N,N-di(propan-2-yl)benzamide
MFCD00584230 [MDL number]
N,N-bis(methylethyl)(4-nitrophenyl)carboxamide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS130364 [DBID]
AIDS-130364 [DBID]
NSC 406865 [DBID]
NSC406865 [DBID]
ZINC00292402 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H60074
      36/37/38 Alfa Aesar H60074
      H315-H319-H335 Alfa Aesar H60074
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60074
      Warning Alfa Aesar H60074

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 396.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.7±23.2 °C
Index of Refraction: 1.536
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.15
ACD/KOC (pH 5.5): 471.72
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.15
ACD/KOC (pH 7.4): 471.72
Polar Surface Area: 66 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 223.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-006  (Modified Grain method)
    Subcooled liquid VP: 5.76E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  92.01
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.506 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5335
   Biowin2 (Non-Linear Model)     :   0.4103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1603
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9776
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00768 Pa (5.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7324 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  951.6
      Log Koc:  2.978 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.120 (BCF = 13.18)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.071E+006  hours   (2.946E+005 days)
    Half-Life from Model Lake : 7.714E+007  hours   (3.214E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00114         8.09         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

Click to predict properties on the Chemicalize site


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